N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007558
- Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- Molecular Formula
- C32H36N4O4
- Molecular Weight
- 540.2736556 g/mol
- Structure
-
- IUPAC Name
- N-[(5S)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxo-5-[(2-phenylacetyl)amino]hexyl]prop-2-enamide
- InChI
- InChI=1S/C32H36N4O4/c1-2-29(37)33-18-9-8-17-28(34-30(38)23-24-11-4-3-5-12-24)32(40)36-21-19-35(20-22-36)31(39)27-16-10-14-25-13-6-7-15-26(25)27/h2-7,10-16,28H,1,8-9,17-23H2,(H,33,37)(H,34,38)/t28-/m0/s1
- InChI Key
- VNTHNHPPHKBBEW-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
540.2736556 g/mol
Computed by RDKit
- logP
-
3.36
Computed by ALOGPS
- logS
-
-5.01
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
11
Computed by RDKit
- Topological Polar Surface Area
-
98.82 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.